2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C22H30N4O4S — CID 1057750

IUPAC2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccn2C)C2CC2)C(C)C)cc1
InChIInChI=1S/C22H30N4O4S/c1-16(2)26(31(29,30)21-11-7-18(8-12-21)23-17(3)27)15-22(28)25(19-9-10-19)14-20-6-5-13-24(20)4/h5-8,11-13,16,19H,9-10,14-15H2,1-4H3,(H,23,27)
InChIKeySAZGIGYLUDPTDW-UHFFFAOYSA-N
MW446.57 g/mol
LogP2.57
Rot. Bonds9

About 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 1057750) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID1057750
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccn2C)C2CC2)C(C)C)cc1
InChIInChI=1S/C22H30N4O4S/c1-16(2)26(31(29,30)21-11-7-18(8-12-21)23-17(3)27)15-22(28)25(19-9-10-19)14-20-6-5-13-24(20)4/h5-8,11-13,16,19H,9-10,14-15H2,1-4H3,(H,23,27)
InChIKeySAZGIGYLUDPTDW-UHFFFAOYSA-N
XLogP2.57
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3956748
2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057237
2-[butan-2-yl(phenylcarbamoyl)amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4027827
ethyl 4-[[[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate
CID 3373529
2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057735
1-cyclopropyl-3-(4-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
CID 42760040
2-[(4-tert-butylphenyl)sulfonyl-propylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3940847
2-[[(2S)-butan-2-yl]-[(4-ethoxyphenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 7482382
N-cyclopropyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide
CID 811191
2-[cyclohexyl-(4-methoxyphenyl)sulfonylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057743
2-[benzenesulfonyl(2-methoxyethyl)amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3948115
2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057269

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 1057750) is 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccn2C)C2CC2)C(C)C)cc1.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is SAZGIGYLUDPTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-16(2)26(31(29,30)21-11-7-18(8-12-21)23-17(3)27)15-22(28)25(19-9-10-19)14-20-6-5-13-24(20)4/h5-8,11-13,16,19H,9-10,14-15H2,1-4H3,(H,23,27).
What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 446.57 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 1057750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).